2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide

C24H23FN4O3 — CID 91917134

IUPAC2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C)C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C24H23FN4O3/c1-15-6-5-7-19(12-15)27(4)21(30)14-28-20-13-16(2)26(3)22(20)23(31)29(24(28)32)18-10-8-17(25)9-11-18/h5-13H,14H2,1-4H3
InChIKeyPKRHIPFSJRTGIX-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.91
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide

2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide (PubChem CID 91917134) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide
PubChem CID91917134
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(N(C)C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C24H23FN4O3/c1-15-6-5-7-19(12-15)27(4)21(30)14-28-20-13-16(2)26(3)22(20)23(31)29(24(28)32)18-10-8-17(25)9-11-18/h5-13H,14H2,1-4H3
InChIKeyPKRHIPFSJRTGIX-UHFFFAOYSA-N
XLogP2.91
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide (CID 91917134) is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide is Cc1cccc(N(C)C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide?
The InChIKey is PKRHIPFSJRTGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-15-6-5-7-19(12-15)27(4)21(30)14-28-20-13-16(2)26(3)22(20)23(31)29(24(28)32)18-10-8-17(25)9-11-18/h5-13H,14H2,1-4H3.
What are the key properties of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide?
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide has a molecular weight of 434.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 91917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).